4-(sulfanylmethyl)benzoic acid

C8H8O2S — CID 585039

IUPAC4-(sulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CS)cc1
InChIInChI=1S/C8H8O2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H,9,10)
InChIKeyKCTZYAAHUYSVON-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.81
Rot. Bonds2

About 4-(sulfanylmethyl)benzoic acid

4-(sulfanylmethyl)benzoic acid (PubChem CID 585039) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is 4-(sulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(sulfanylmethyl)benzoic acid
PubChem CID585039
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Name4-(sulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CS)cc1
InChIInChI=1S/C8H8O2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H,9,10)
InChIKeyKCTZYAAHUYSVON-UHFFFAOYSA-N
XLogP1.81
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(sulfanylmethyl)benzoic acid?
The IUPAC name of 4-(sulfanylmethyl)benzoic acid (CID 585039) is 4-(sulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-(sulfanylmethyl)benzoic acid?
The canonical SMILES for 4-(sulfanylmethyl)benzoic acid is O=C(O)c1ccc(CS)cc1.
What is the InChIKey of 4-(sulfanylmethyl)benzoic acid?
The InChIKey is KCTZYAAHUYSVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H,9,10).
What are the key properties of 4-(sulfanylmethyl)benzoic acid?
4-(sulfanylmethyl)benzoic acid has a molecular weight of 168.22 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylmethyl)benzoic acid is sourced from PubChem (CID 585039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).